4-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 498584
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C19H21N3O/c1-2-14-6-3-4-8-16(14)19-18-17(20-13-21-18)9-10-22(19)12-15-7-5-11-23-15/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,20,21)
• InChIKey: IAZCYJCVXANKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2-ethylphenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2-ethylphenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9034867
• LogD (pH = 7.4): 3.1514213
• Log P: 3.2879717
• 摩尔折射率: 91.3344 cm^3
• 极化性: 34.881153 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.65
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4